1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate

C23H40O4 — CID 69472586

IUPAC1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCC
InChIInChI=1S/C23H40O4/c1-3-5-7-8-9-10-11-12-15-19-27-23(25)21-17-14-13-16-20(21)22(24)26-18-6-4-2/h13-14,20-21H,3-12,15-19H2,1-2H3
InChIKeyJLLCENQFWFQBLX-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.99
Rot. Bonds15

About 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate

1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 69472586) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID69472586
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCC
InChIInChI=1S/C23H40O4/c1-3-5-7-8-9-10-11-12-15-19-27-23(25)21-17-14-13-16-20(21)22(24)26-18-6-4-2/h13-14,20-21H,3-12,15-19H2,1-2H3
InChIKeyJLLCENQFWFQBLX-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate (CID 69472586) is 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is JLLCENQFWFQBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-3-5-7-8-9-10-11-12-15-19-27-23(25)21-17-14-13-16-20(21)22(24)26-18-6-4-2/h13-14,20-21H,3-12,15-19H2,1-2H3.
What are the key properties of 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 380.57 g/mol, XLogP of 5.99, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 69472586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).